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Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics

文献类型：期刊论文

作者Yang, Xue-Dan2,3,4; Chen, Wei1,2,6; Ren, Ying2,5,6; Chu, Liang-Yin3,4
刊名MOLECULAR SIMULATION
出版日期2021-02-05
页码10
关键词Poly(N-isopropylacrylamide) Coarse-grained molecular dynamics free energy metadynamics
ISSN号0892-7022
DOI10.1080/08927022.2021.1881086
英文摘要Thermo-responsive polymers can experience the coil-to-globule transition with the temperature increases through the lower critical solution temperature (LCST). In this work, the coarse-grained molecular dynamics and Metadynamics (MetaD) are employed to investigate the dynamics and thermodynamics of structural change of a pair of poly(N-isopropylacrylamide) (PNIPAM) chains in aqueous solution. The results reveal that the PNIPAM molecules can move freely in aqueous solution below LCST, resulting in many extended conformations moving among several free energy basins on the free energy surface (FES); and these structures are dominated by the interaction force between PNIPAM and the water molecules. However, the PNIPAM molecules aggregate above LCST with collapsed conformations, leading to a deep basin on the FES; and these structures are dominated by the force between neighbouring PNIPAM chains. Each of the dominant mechanisms, namely, PNIPAM-water interaction force and intermolecular interaction force between PNIPAM chains, has an extreme tendency and corresponds to the extended and collapsed structures, respectively. However, the compromise in competition between these two mechanisms inevitably results in different characteristic structures including the extended and collapsed ones. In addition, the evolution of the trajectories at different temperatures are also analysed to examine the pathway of structural change.
资助项目National Natural Science Foundation of China[21973097] ; National Natural Science Foundation of China[91834303] ; Science Fund for Creative Research Groups of the National Natural Science Foundation of China[21821005] ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences[IAGM-2019-A13]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000614830600001
出版者TAYLOR & FRANCIS LTD
资助机构National Natural Science Foundation of China ; Science Fund for Creative Research Groups of the National Natural Science Foundation of China ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences
源URL[http://ir.ipe.ac.cn/handle/122111/43377]  
专题中国科学院过程工程研究所
通讯作者Chen, Wei
作者单位1.Chinese Acad Sci, Dalian Natl Lab Clean Energy, Dalian, Liaoning, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing, Peoples R China
3.Sichuan Univ, State Key Lab Polymer Mat Engn, Chengdu, Sichuan, Peoples R China
4.Sichuan Univ, Sch Chem Engn, Chengdu, Sichuan, Peoples R China
5.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing, Peoples R China
6.Univ Chinese Acad Sci, Beijing, Peoples R China
推荐引用方式
GB/T 7714		 Yang, Xue-Dan,Chen, Wei,Ren, Ying,et al. Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics[J]. MOLECULAR SIMULATION,2021:10.
APA Yang, Xue-Dan,Chen, Wei,Ren, Ying,&Chu, Liang-Yin.(2021).Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics.MOLECULAR SIMULATION,10.
MLA Yang, Xue-Dan,et al."Exploring the structural transition mechanisms of a pair of poly(N-isopropylacrylamide) chains in aqueous solution through coarse-grained molecular simulations coupled with metadynamics".MOLECULAR SIMULATION (2021):10.

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来源：过程工程研究所

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